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Compound Detail

CHEMBL220473

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CN(C)CC(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220473
Phase Preclinical
Structure Type MOL
InChI Key LQSRLSAEUXMZII-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

473.9
MW (Da)
3.09
ALogP
8
HBA
3
HBD
141.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24ClN7O4
MW 473.92
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 1.0 nM 9.0 Inhibition of recombinant Chk1 17352464

Literature References

PubMed DOI Target Context # Activities
17352464 10.1021/jm061247v Serine/threonine-protein kinase Chk1 1

Data from ChEMBL 36 via Core Engine